[
  {
    "molid": "mol7061",
    "smiles": "Nc1ncc(F)c(O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(F)c(O)n1",
        "std_free_energy": -7.1985182762146,
        "relative_population": 0.9999104342533882
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ncc(F)c(O)n1",
        "std_free_energy": 4.347341060638428,
        "relative_population": 0.300593045743707
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncc(F)c(O)[nH+]1",
        "std_free_energy": 5.042816638946533,
        "relative_population": 0.14994697988191644
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(O)c(F)c[nH+]1",
        "std_free_energy": 3.745295524597168,
        "relative_population": 0.5488377598890906
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ncc(F)c([O-])n1",
        "std_free_energy": -2.5174241065979004,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.04,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]